1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanone

C21H31NO2 — CID 59992383

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanone
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H31NO2/c1-15(2)19-9-8-16(3)12-20(19)24-14-21(23)22-11-10-17-6-4-5-7-18(17)13-22/h4-7,15-16,19-20H,8-14H2,1-3H3/t16-,19+,20-/m1/s1
InChIKeyVUKUROWURPNHQQ-LSTHTHJFSA-N
MW329.48 g/mol
LogP4.05
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanone (PubChem CID 59992383) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanone
PubChem CID59992383
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanone
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H31NO2/c1-15(2)19-9-8-16(3)12-20(19)24-14-21(23)22-11-10-17-6-4-5-7-18(17)13-22/h4-7,15-16,19-20H,8-14H2,1-3H3/t16-,19+,20-/m1/s1
InChIKeyVUKUROWURPNHQQ-LSTHTHJFSA-N
XLogP4.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanone (CID 59992383) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanone is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanone?
The InChIKey is VUKUROWURPNHQQ-LSTHTHJFSA-N. The full InChI is InChI=1S/C21H31NO2/c1-15(2)19-9-8-16(3)12-20(19)24-14-21(23)22-11-10-17-6-4-5-7-18(17)13-22/h4-7,15-16,19-20H,8-14H2,1-3H3/t16-,19+,20-/m1/s1.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanone has a molecular weight of 329.48 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanone is sourced from PubChem (CID 59992383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).